2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole

C22H16ClN5O3S — CID 41424182

IUPAC2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2nnc(-c3ccco3)o2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN5O3S/c1-29-17-6-3-2-5-16(17)20-25-27-22(28(20)15-10-8-14(23)9-11-15)32-13-19-24-26-21(31-19)18-7-4-12-30-18/h2-12H,13H2,1H3
InChIKeyWCRAPXFYICIEHO-UHFFFAOYSA-N
MW465.92 g/mol
LogP5.53
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole

2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole (PubChem CID 41424182) has the molecular formula C22H16ClN5O3S and a molecular weight of 465.92 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole
PubChem CID41424182
Molecular FormulaC22H16ClN5O3S
Molecular Weight465.92 g/mol
Exact Mass465.07
IUPAC Name2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole
SMILESCOc1ccccc1-c1nnc(SCc2nnc(-c3ccco3)o2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H16ClN5O3S/c1-29-17-6-3-2-5-16(17)20-25-27-22(28(20)15-10-8-14(23)9-11-15)32-13-19-24-26-21(31-19)18-7-4-12-30-18/h2-12H,13H2,1H3
InChIKeyWCRAPXFYICIEHO-UHFFFAOYSA-N
XLogP5.53
TPSA92.00 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.92
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-(2-methoxyphenyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3-oxazole
CID 30443346
3-[2-(4-chlorophenoxy)ethylsulfanyl]-4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazole
CID 4579115
4-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 40560058
2-(4-chlorophenyl)-5-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 40776551
3-(2-methoxyphenyl)-4-(4-methoxyphenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
CID 42799282
3-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 9408314
4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 3466569
1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2045332
5-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 4214348
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(1-methylpyrrol-2-yl)ethanone
CID 31103012
2-[[4-(3-chloro-4-methoxyphenyl)-5-(5-chloro-2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-ethyl-1,3,4-oxadiazole
CID 24576346
2-[[4-(4-chlorophenyl)-5-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-cyclopropyl-1,3,4-oxadiazole
CID 60585662

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole (CID 41424182) is 2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole is COc1ccccc1-c1nnc(SCc2nnc(-c3ccco3)o2)n1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole?
The InChIKey is WCRAPXFYICIEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN5O3S/c1-29-17-6-3-2-5-16(17)20-25-27-22(28(20)15-10-8-14(23)9-11-15)32-13-19-24-26-21(31-19)18-7-4-12-30-18/h2-12H,13H2,1H3.
What are the key properties of 2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole?
2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole has a molecular weight of 465.92 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-(furan-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 41424182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).